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C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=CCCC1
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=CCCC1
Optimized 10
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1C=Cc2ccccc2C1
C19H21NO4
MolWeight327.15
TPSA75.63
logP1.35
QED0.82
SAscore4.89
Similarity0.55
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@@H]1CCCN(c2ccccc2Cl)C1
C20H25ClN2O4
MolWeight392.15
TPSA78.87
logP2.16
QED0.76
SAscore4.49
Similarity0.52
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1ccccn1
C14H16N2O4
MolWeight276.11
TPSA88.52
logP-0.07
QED0.76
SAscore4.61
Similarity0.49
C[C@]12OCC[C@H]1C(=O)N[C@@]2(C=O)[C@H](O)/C=C/c1cccc(Cl)c1
C17H18ClNO4
MolWeight335.09
TPSA75.63
logP1.32
QED0.82
SAscore4.51
Similarity0.45
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)C(=O)N[C@@H](C1=CCCC1)c1ccccc1
C22H26N2O5
MolWeight398.18
TPSA104.73
logP1.59
QED0.49
SAscore4.69
Similarity0.44
Cc1ccccc1NC(=O)[C@H](O)[C@@]1(C=O)NC(=O)[C@@H]2CCO[C@@]21C
C17H20N2O5
MolWeight332.14
TPSA104.73
logP-0.33
QED0.68
SAscore4.24
Similarity0.44
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@H](O)[C@@H](C=O)NC(=O)[C@H]1CCc2ccccc21
C21H24N2O6
MolWeight400.16
TPSA121.8
logP0.57
QED0.56
SAscore4.87
Similarity0.43
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1cccc2ccccc12
C19H19NO4
MolWeight325.13
TPSA75.63
logP2.12
QED0.84
SAscore4.23
Similarity0.43
C[C@]12OCC[C@@H]1C(=O)N[C@]2(C=O)[C@@H](O)c1cccc2cccnc12
C18H18N2O4
MolWeight326.13
TPSA88.52
logP1.07
QED0.83
SAscore4.41
Similarity0.43
C[C@]12OCC[C@H]1C(=O)N[C@]2(C=O)[C@H](O)[C@@H](O)C=Cc1ccccc1F
C18H20FNO5
MolWeight349.13
TPSA95.86
logP0.61
QED0.67
SAscore4.73
Similarity0.42
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)279.34
???
Molecular Refractivity (MR)71.889
???
Volume255
???
Density1.095
???
pKa8.043
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing3
???
MaxRing8
???
nHet5
???
fChar0
???
nRig17
???
Flexibility0.176
???
Stereo Centers5
???
TPSA75.63
???
logS-2.344
???
logP0.566
???
Medicinal Chemistry
QED0.585
???
SAscore5.096
???
SCscore3.127
???
Fsp30.733
???
NPscore2.162
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.643
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB21.117%
???
VD0.873
???
BBB Penetration+++
???
Fu72.893%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL1.201
???
T1/20.254
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.064
???
IGC500.812
???
LC50FM4.624
???
LC50DM8.639
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE--
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???